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Cantisani V, Orsogna N, Porfiri A, Fioravanti C, DAmbrosio F
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Hence, each generated MD trajectory (for mh-Tyr-flavonoids and mh-Tyr-positive inhibitor complexes only) was further analyzed for the (i) last MD trajectory pose (a single proteinligand complex structure) molecular contacts formation after attaining global minima for the docked complex, (ii) statistical analysis of the complete MD trajectory in terms of root mean square deviation (RMSD) and root mean square fluctuation (RMSF), and (iii) complete intermolecular interactions by proteinligand contact mapping method in the simulation interaction diagram tool of the free academic version of Desmond suite
